Molecule Details

LON-WEI-af038623-5 View Submission
C=CC(=O)NC1CC[C@@H](c2ccsc2)[C@H]1C(N)=O
Molecular Properties
SMILES:
C=CC(=O)NC1CC[C@@H](c2ccsc2)[C@H]1C(N)=O
MW: 264.09
Fraction sp3: 0.38
HBA: 3
HBD: 2
Rotatable Bonds: 4
TPSA: 72.19
cLogP: 1.4
Covalent Warhead: ✔️
Covalent Fragment: ✗
Order Status
Ordered: 2020-06-15
Synthesis Location: enamine
Shipped: synthesis in progress

C=CC(=O)NC1CC[C@H](C(N)=O)[C@@H]1c1ccsc1

LON-WEI-af038623-4
0.530

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NC(=O)[C@H]1CCC[C@H]1c1ccsc1

AAR-POS-d2a4d1df-14
0.413

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NC(=O)[C@H]1C[C@H](O)C[C@H]1c1ccsc1

MED-UNK-28939ac5-1
0.379

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CNC(=O)[C@H]1CCC[C@H]1c1ccsc1

ANT-DIA-045cfdc4-1
0.362

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O=C(Nc1cncnc1)[C@H]1CCC[C@H]1c1ccsc1

ANT-DIA-045cfdc4-3
0.325

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Cc1ccncc1NC1CC[C@H](C(N)=O)[C@@H]1c1ccsc1

ASH-UNK-40b46b30-16
0.318

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NC(=O)C1CCC(c2nncs2)C1c1ccsc1

SCO-VAN-260d9628-3
0.316

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CS(=O)(=O)NCC1CC[C@H](C(N)=O)[C@@H]1c1ccsc1

ASH-UNK-40b46b30-2
0.312

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N=C(N)CC[C@H]1CC[C@H](C(N)=O)[C@@H]1c1ccsc1

LIZ-THE-60ec5b32-1
0.307

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COCCCO[C@H]1C[C@H](C(N)=O)[C@H](c2ccsc2)C1

MED-UNK-28939ac5-7
0.305

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NC(=O)[C@H]1CN(Cc2ccncc2)C[C@H]1c1ccsc1

ANN-UNI-26382800-7
0.305

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COCCNC(=O)[C@H]1CCC[C@H]1c1ccsc1

ANT-DIA-045cfdc4-2
0.296

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Cc1ccncc1NC(=O)C[C@@H]1CC[C@H](C(N)=O)[C@@H]1c1ccsc1

PET-SGC-a3e47117-1
0.289

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O=C(NCc1cccnc1)[C@H]1CCC[C@H]1c1ccsc1

ANT-DIA-045cfdc4-5
0.287

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NC(=O)C1CC2(CCCN(C(=O)CCl)C2)CC1c1ccsc1

NIR-THE-99f25457-2
0.284

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O=C(NCc1ccccn1)[C@H]1CCC[C@H]1c1ccsc1

ANT-DIA-045cfdc4-4
0.279

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NC(=O)C1CCC(CC(NC(=O)CCl)c2cccc3ccccc23)C1c1ccsc1

NIR-THE-99f25457-1
0.267

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NC(=O)C1CC(c2ccnc(Cl)c2NC(=O)CCl)CC1c1ccsc1

NIR-THE-99f25457-4
0.263

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C=CC(=O)NC1CCN(Cc2cccs2)CC1

SAD-SAT-1f400d17-8
0.263

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CC1CCC(c2ccsc2)CC1

MAK-UNK-acefcb18-10
0.262

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C=CC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-24
0.253

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N#CC1C(c2ccsc2)C(C(N)=O)C(=O)NC1(O)c1ccccc1

MAR-TRE-14ce9fd6-85
0.253

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Cc1ccc(OC2OCC(c3ccsc3)C(O)C2O)cc1

MAK-UNK-acefcb18-4
0.250

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NC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-23
0.247

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NS(=O)(=O)c1ccc(N2CCC(c3ccsc3)CC2)cc1

WAR-XCH-b72a1bbc-16
0.244

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C=CC(=O)NC1CC(OCc2ccccc2)C1(C)C

DAV-IMP-59dd6621-7
0.241

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C=CC(=O)N1CC(Cc2ccsc2)C1

AHN-SAT-02ef6d10-9
0.237

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Cc1ccc(OC2C(O)OC(c3ccsc3)C(O)C2O)cc1

MAK-UNK-acefcb18-5
0.232

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O=C(C=S)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-27
0.231

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CC(=O)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-14
0.230

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C=CC(=O)Nc1cnccc1C

MAK-UNK-6ca90168-27
0.225

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C=CC(=O)N[C@H]1CCc2ncsc2C1

DAV-IMP-59dd6621-19
0.225

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C=CC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-10dfa458-1
0.224

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C=CC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-10dfa458-18
0.221

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C=CC(=O)NC1c2ccccc2CCC1n1ccnc1

DAV-IMP-59dd6621-15
0.220

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C=CC(=O)NC1CCN(Cc2ccc(F)cc2)CC1

AHN-SAT-02ef6d10-2
0.220

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C=CC(=O)N(C1CCOC1=O)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-96
0.219

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CC1CCN(c2ccsc2)CC1

MAK-UNK-acefcb18-12
0.217

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CC1COC(c2ccsc2)C(O)C1O

MAK-UNK-acefcb18-11
0.216

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COC1C(C)OC(c2ccsc2)C1O

MAK-UNK-acefcb18-9
0.216

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N=CC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-25
0.215

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O=NC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-29
0.215

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CC(=O)C1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-17
0.213

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O=C(CCl)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-10
0.212

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O=C(CCl)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-13
0.212

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CC(=O)NCc1cscc1C1CCCC1C(N)=O

WIL-LEE-1f71e281-2
0.212

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O=C(Cl)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-21
0.211

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CC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-2
0.211

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CC(=O)N1CCC(Oc2ccsc2)CN1

MAK-UNK-212f693e-4
0.210

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C=CC(=O)N[C@H](c1nccn1C)C1CCOCC1

DAV-IMP-59dd6621-13
0.209

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CC(=O)C1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-15
0.208

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O=C(Cl)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-20
0.208

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NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2ccncc2)c1

MED-UNK-28939ac5-4
0.207

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C=CC(=O)NC(=O)[C@@H]1CCC[C@H]1c1ccsc1-c1ncc(NC)cn1

BEN-VAN-d2b455e2-6
0.206

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C=CC(=O)N(C1CCN(C(C)(C)C)CC1)C(C(=O)NC(C)(C)C)c1cccnc1

ERI-UCB-fbdd3ea1-18
0.206

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C=CC(=O)N(C1CC(C)OC1=O)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-93
0.206

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NC#CC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-26
0.205

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C=CC(=O)Nc1cccc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-9
0.205

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C=CC(=O)Nc1ccccc1Nc1cnccc1C

LON-WEI-af038623-7
0.205

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O[C@@H]1C[C@H](c2ccsc2)C[C@@H](Nc2cccnc2)O1

MIH-UNI-6b9ca91a-8
0.205

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NS(=O)(=O)c1ccc(N2CCC(CN3CCC(c4ccsc4)CC3)CC2)cc1

WAR-XCH-b6889685-12
0.204

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CCC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-18
0.203

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N[C@@H]1C[C@H](c2ccsc2)C[C@@H](Nc2cccnc2)O1

MIH-UNI-6b9ca91a-4
0.202

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O=C(CO)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-33
0.200

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CC(=O)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-16
0.200

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O=CC(=S)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-30
0.200

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O=C(CCl)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-32
0.200

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O=C(CO)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-31
0.200

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O=C(CCl)N1CCC(Oc2ccsc2)CN1

MAK-UNK-212f693e-12
0.200

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CCC(=O)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-19
0.200

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C=CC(=O)NC1CN(c2cc(C)cc(Cl)c2)C(=O)N(c2cnccc2C)C1

AGN-NEW-63f62ae9-1
0.198

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C=CC(=O)NC1CN(c2cc(C)cc(F)c2)C(=O)N(c2cnccc2C)C1

AGN-NEW-63f62ae9-2
0.198

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C=CC(=O)N(C(C(=O)NC(C)(C)C)c1cccnc1)[C@@H]1C[C@@H]1c1ccccc1

LON-WEI-adc59df6-62
0.198

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C=CC(=O)N(C(C(=O)NC(C)(C)C)c1cccnc1)[C@@H]1C[C@H]1c1ccccc1

LON-WEI-adc59df6-63
0.198

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C=CC(=O)N(C(C(=O)NC(C)(C)C)c1cccnc1)C1CC1c1ccccc1

LON-WEI-adc59df6-71
0.198

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Cc1ccncc1NC(=O)[C@@H](c1ccsc1)N1CCC(O)CC1

MIH-UNI-6b9ca91a-2
0.198

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C=CC(=O)N(C1CN(C(C)(C)C)C1)C(C(=O)NC(C)(C)C)c1cccnc1

ERI-UCB-fbdd3ea1-19
0.198

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C=CC(=O)N1N=C(c2cccs2)CC1c1ccc(OC)c(OC)c1

JOH-MR_-42fa5481-7
0.198

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C=CC(=O)NC(C(=O)NC(C)C)c1cccnc1

NIM-UNI-bb9030bf-5
0.198

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CC(=O)N1CCC(Oc2ccsc2)NC1

MAK-UNK-212f693e-3
0.198

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C#CC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-22
0.198

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O=C(N=S)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-28
0.198

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C=CC(=O)NC(C(N)=O)c1cccnc1

NIM-UNI-bb9030bf-16
0.197

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C=CC(=O)N(C1CC2(C1)CN(C(C)(C)C)C2)C(C(=O)NC(C)(C)C)c1cccnc1

ERI-UCB-fbdd3ea1-20
0.196

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C=CC(=O)N1CC[C@@H](C2CCCCC2)C(=O)N1c1cccnc1

JAN-GHE-d851b096-5
0.196

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C=CC(=O)N(c1cc(C2CC2)on1)C(C(=O)NC(C)(C)C)c1cccnc1

ERI-UCB-fbdd3ea1-30
0.194

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NS(=O)(=O)c1ccc(N2CCC(CN3CCCC(c4ccsc4)C3)CC2)cc1

WAR-XCH-b72a1bbc-29
0.194

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NC(=O)C1CCCC1c1ccccc1CNC(=O)CCl

NIR-THE-99f25457-3
0.193

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CS(=O)(=O)NCC1CCC(C(N)=O)C1c1ccccc1

SCO-VAN-260d9628-2
0.193

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C=CC(=O)N(C1CCC2(CCCC2)C1)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-92
0.192

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C=CC(=O)NC(=O)[C@@H]1CCC[C@H]1c1ccsc1-c1ncc(NC)c(F)n1

BEN-VAN-d2b455e2-18
0.192

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O=C(Nc1cncc2sccc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-7f7e354d-3
0.192

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C=CC(=O)N(C(C(=O)NC(C)(C)C)c1cccnc1)C1CC12CC(C)(C)C2

LON-WEI-adc59df6-99
0.192

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C=CC(=O)N(C1CN(C2CC2)C1)C(C(=O)NC(C)(C)C)c1cccnc1

ERI-UCB-fbdd3ea1-22
0.192

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C=CC(=O)N(C(C(=O)NC(C)(C)C)c1cccnc1)[C@@H]1C[C@H]1CC(C)(C)C

LON-WEI-adc59df6-69
0.192

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O=C(Nc1nncn1C1CC1)C1CCS(=O)(=O)c2ccccc21

NAU-LAT-8502cac5-8
0.191

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O=C(CCl)Nc1ccsc1

SAD-SAT-6b5a89f0-10
0.191

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N[C@@H]1C[C@H](c2ccsc2)C[C@@H](Cc2cccnc2)O1

MIH-UNI-6b9ca91a-7
0.191

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CNc1ccc(N)cc1CC(=O)N[C@@H]1CCCNC1

JOH-IMS-0780e8d1-6
0.191

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C=CC(=O)N(C1CC2(C1)CN(C1CC1)C2)C(C(=O)NC(C)(C)C)c1cccnc1

ERI-UCB-fbdd3ea1-23
0.190

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Discussion:

Contributor: London Lab, Weizmann Institute - Mon, 15 Jun 2020 19:24:25 +0000